Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 15Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12877
- Core Entity Id
- 17483
- Source Entity Count
- 1
- Preferred Name
- Boc-d-trp-oh
- Name En
- Pubchem Id
- 111050
- Smiles Canonical
- CC(C)(C)OC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O
- Molecular Formula
- C16H20N2O4
- Molecular Weight
- 304.3460
- Inchikey
- NFVNYBJCJGKVQK-CYBMUJFWSA-N
- Inchi
- InChI=1S/C16H20N2O4/c1-16(2,3)22-15(21)18-13(14(19)20)8-10-9-17-12-7-5-4-6-11(10)12/h4-7,9,13,17H,8H2,1-3H3,(H,18,21)(H,19,20)/t13-/m1/s1
- Isomeric Smiles
- CC(C)(C)OC(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)O
- Cas Id
- 5241-64-5
- Ob Score
- 68.7559
- Mol Logp
- 2.6883
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Boc-D-Trp-OH
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Boc-D-Trp-OH
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Boc-D-Trp-Oh
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Boc-d-trp-oh
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Boc-d-trp-oh
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2R)-2-(tert-butoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-2-(tert-butoxycarbonylamino)-3-(1H-indol-3-yl)propionic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-2-[(tert-butoxy-oxomethyl)amino]-3-(1H-indol-3-yl)propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
15185_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
5241-64-5
Role
alias
Source
HERB_v2
Preferred
No
Name
5241-64-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
BOC-D-TRP
Role
alias
Source
itcmdb_public
Preferred
No
Name
BOC-D-TRP
Role
alias
Source
HERB_v2
Preferred
No
Name
BOC-D-TRYPTOPHAN
Role
alias
Source
HERB_v2
Preferred
No
Name
BOC-D-TRYPTOPHAN
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 226-042-1
Role
alias
Source
TCMBank
Preferred
No
Name
N-((tert-Butoxy)carbonyl)-D-tryptophan
Role
alias
Source
TCMBank
Preferred
No
Name
N-Boc-D-tryptophan
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Boc-D-tryptophan
Role
alias
Source
HERB_v2
Preferred
No
Name
N-[(tert-Butoxy)carbonyl]-D-tryptophan
Role
alias
Source
HERB_v2
Preferred
No
Name
N-[(tert-Butoxy)carbonyl]-D-tryptophan
Role
alias
Source
itcmdb_public
Preferred
No
Name
Na-Boc-D-tryptophan
Role
alias
Source
HERB_v2
Preferred
No
Name
Na-Boc-D-tryptophan
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nalpha-Boc-D-tryptophan
Role
alias
Source
TCMBank
Preferred
No
Name
ST5307211
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R)-2-(tert-butoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid(2R)-2-(tert-butoxycarbonylamino)-3-(1H-indol-3-yl)propionic acid(2R)-2-[(tert-butoxy-oxomethyl)amino]-3-(1H-indol-3-yl)propanoic acid(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid15185_FLUKA5241-64-5BOC-D-TRPBOC-D-TRYPTOPHANEINECS 226-042-1N-((tert-Butoxy)carbonyl)-D-tryptophanN-Boc-D-tryptophanN-[(tert-Butoxy)carbonyl]-D-tryptophanNa-Boc-D-tryptophanNalpha-Boc-D-tryptophanST5307211
Cross References
Trusted external identifiers retained for this final record.
Cas
5241-64-5
Herb
HBIN018694
Tcmsp
MOL007345
Sym Map
SMIT08799
Pub Chem
111050
Tcmbank
TCMBANKIN017178
Etcm Ingredient
Boc-D-Trp-OH
Itcmdb Generated
ITX-INGREDIENT-233D1FD1569C
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C16H20N2O4/c1-16(2,3)22-15(21)18-13(14(19)20)8-10-9-17-12-7-5-4-6-11(10)12/h4-7,9,13,17H,8H2,1-3H3,(H,18,21)(H,19,20)/t13-/m1/s1
Mol Wt
304.3460000000001
Cas Id
5241-64-5
Smiles
CC(C)(C)OC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O
Mol Log P
2.688300000000001
Version
v1,v2
In Ch Ikey
NFVNYBJCJGKVQK-CYBMUJFWSA-N
Ob Score
68.7559045568.75590568.756
Suppress
0
Num Hdonors
3
Drug Likeness
0.81
Num Hacceptors
3
Isomeric Smiles
CC(C)(C)OC(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)O
Molecule Weight
304.38
Canonical Smiles
CC(C)(C)OC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O
Herb Alias Names
5241-64-5N-[(tert-Butoxy)carbonyl]-D-tryptophanN-Boc-D-tryptophanN-(tert-Butoxycarbonyl)-D-tryptophanBOC-D-TRYPTOPHANNa-Boc-D-tryptophan(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acidBOC-D-TRPN-((tert-Butoxy)carbonyl)-D-tryptophan
Molecular Weight
304.140
Molecular Weight
304.34
Molecular Formula
C16H20N2O4
Molecular Formula
C16H20N2O4
Molecular Formula
C16H20N2O4
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.115
Quantitative Estimate Of Drug Likeness（Qed）
0.810